REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cbi_1_D DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.664 174.600 0.107 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 L N 0.678 121.999 121.223 0.164 0.000 2.197 2 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 2 L C 2.302 179.257 176.870 0.143 0.000 1.095 2 L CA 1.621 56.592 54.840 0.219 0.000 0.764 2 L CB -1.558 40.606 42.059 0.175 0.000 0.897 2 L HN 0.818 nan 8.230 nan 0.000 0.436 3 L N -0.679 120.586 121.223 0.071 0.000 2.056 3 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 3 L C 2.405 179.300 176.870 0.042 0.000 1.078 3 L CA 1.544 56.407 54.840 0.039 0.000 0.749 3 L CB -0.367 41.698 42.059 0.010 0.000 0.901 3 L HN 0.164 nan 8.230 nan 0.000 0.433 4 E N -1.101 119.089 120.200 -0.017 0.000 2.047 4 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 4 E C 1.917 178.601 176.600 0.139 0.000 0.987 4 E CA 1.328 57.717 56.400 -0.018 0.000 0.799 4 E CB -0.448 28.899 29.700 -0.589 0.000 0.752 4 E HN 0.432 nan 8.360 nan 0.000 0.449 5 F N 0.996 120.947 119.950 0.003 0.000 2.065 5 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 5 F C 2.157 177.952 175.800 -0.007 0.000 1.112 5 F CA 1.881 59.900 58.000 0.032 0.000 1.212 5 F CB -1.004 38.047 39.000 0.085 0.000 0.975 5 F HN 0.071 nan 8.300 nan 0.000 0.476 6 G N -0.244 108.521 108.800 -0.058 0.000 2.440 6 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.218 6 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.218 6 G C 1.819 176.667 174.900 -0.087 0.000 1.154 6 G CA 0.963 45.960 45.100 -0.173 0.000 0.767 6 G HN 0.425 nan 8.290 nan 0.000 0.552 7 K N -0.437 119.976 120.400 0.023 0.000 2.063 7 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 7 K C 2.517 179.165 176.600 0.080 0.000 1.048 7 K CA 1.302 57.638 56.287 0.083 0.000 0.928 7 K CB -0.253 32.358 32.500 0.185 0.000 0.713 7 K HN 0.320 nan 8.250 nan 0.000 0.442 8 M N 0.662 120.289 119.600 0.045 0.000 2.073 8 M HA -0.212 4.267 4.480 -0.000 0.000 0.258 8 M C 1.969 178.228 176.300 -0.069 0.000 1.070 8 M CA 1.813 57.091 55.300 -0.037 0.000 1.103 8 M CB -0.203 32.325 32.600 -0.121 0.000 1.321 8 M HN 0.195 nan 8.290 nan 0.000 0.405 9 I N -0.203 120.260 120.570 -0.180 0.000 2.264 9 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 9 I C 2.200 178.239 176.117 -0.130 0.000 1.111 9 I CA 0.807 61.971 61.300 -0.226 0.000 1.382 9 I CB -0.531 37.199 38.000 -0.449 0.000 1.060 9 I HN 0.349 nan 8.210 nan 0.000 0.418 10 L N 0.581 121.756 121.223 -0.081 0.000 2.217 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 10 L C 2.266 179.130 176.870 -0.010 0.000 1.107 10 L CA 1.699 56.517 54.840 -0.036 0.000 0.783 10 L CB -0.547 41.503 42.059 -0.015 0.000 0.919 10 L HN 0.185 nan 8.230 nan 0.000 0.442 11 E N -0.773 119.433 120.200 0.010 0.000 2.033 11 E HA -0.131 4.219 4.350 -0.000 0.000 0.189 11 E C 1.777 178.387 176.600 0.016 0.000 0.979 11 E CA 0.982 57.402 56.400 0.033 0.000 0.802 11 E CB -0.026 29.726 29.700 0.086 0.000 0.763 11 E HN 0.445 nan 8.360 nan 0.000 0.449 12 E N -0.095 120.107 120.200 0.003 0.000 2.427 12 E HA -0.063 4.286 4.350 -0.000 0.000 0.196 12 E C 1.764 178.359 176.600 -0.008 0.000 1.028 12 E CA 1.208 57.607 56.400 -0.002 0.000 0.864 12 E CB 0.480 30.173 29.700 -0.012 0.000 0.813 12 E HN 0.345 nan 8.360 nan 0.000 0.514 13 T N -3.721 110.820 114.554 -0.021 0.000 2.954 13 T HA 0.376 4.725 4.350 -0.000 0.000 0.252 13 T C 0.958 175.639 174.700 -0.031 0.000 0.983 13 T CA 0.514 62.600 62.100 -0.024 0.000 0.941 13 T CB 0.964 69.813 68.868 -0.032 0.000 1.141 13 T HN 0.210 nan 8.240 nan 0.000 0.500 17 L N 2.369 123.595 121.223 0.004 0.000 2.331 17 L HA 0.211 4.550 4.340 -0.000 0.000 0.278 17 L C 1.559 178.443 176.870 0.024 0.000 1.106 17 L CA 0.033 54.876 54.840 0.005 0.000 0.824 17 L CB 1.206 43.269 42.059 0.007 0.000 1.142 17 L HN 1.015 nan 8.230 nan 0.000 0.443 18 A N 5.672 128.485 122.820 -0.011 0.000 1.859 18 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 18 A C 1.013 178.608 177.584 0.017 0.000 1.209 18 A CA 1.265 53.290 52.037 -0.020 0.000 0.639 18 A CB -0.300 18.638 19.000 -0.103 0.000 0.835 18 A HN 0.560 nan 8.150 nan 0.000 0.450 19 I N 0.594 121.171 120.570 0.012 0.000 2.321 19 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 19 I C -1.662 174.474 176.117 0.031 0.000 0.998 19 I CA -1.332 59.985 61.300 0.028 0.000 1.227 19 I CB 1.388 39.409 38.000 0.036 0.000 1.368 19 I HN 0.257 nan 8.210 nan 0.000 0.466 20 P HA 0.111 nan 4.420 nan 0.000 0.259 20 P C 1.295 178.617 177.300 0.037 0.000 1.233 20 P CA 0.211 63.337 63.100 0.044 0.000 0.827 20 P CB 0.800 32.527 31.700 0.044 0.000 1.154 21 S N -0.209 115.507 115.700 0.027 0.000 2.380 21 S HA -0.175 4.294 4.470 -0.000 0.000 0.229 21 S C 1.241 175.752 174.600 -0.149 0.000 1.043 21 S CA 1.598 59.789 58.200 -0.015 0.000 1.038 21 S CB -0.687 62.484 63.200 -0.047 0.000 0.872 21 S HN 0.308 nan 8.310 nan 0.000 0.456 22 Y N -0.098 120.171 120.300 -0.051 0.000 2.453 22 Y HA 0.197 4.746 4.550 -0.000 0.000 0.247 22 Y C 2.307 178.147 175.900 -0.099 0.000 1.124 22 Y CA 0.210 58.223 58.100 -0.145 0.000 1.243 22 Y CB 0.131 38.304 38.460 -0.478 0.000 1.213 22 Y HN 0.255 nan 8.280 nan 0.000 0.523 23 S N -0.619 115.106 115.700 0.041 0.000 2.507 23 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 23 S C 1.179 175.711 174.600 -0.112 0.000 0.988 23 S CA 1.006 59.174 58.200 -0.054 0.000 0.944 23 S CB -0.377 62.809 63.200 -0.023 0.000 0.762 23 S HN 0.313 nan 8.310 nan 0.000 0.526 24 S N -1.376 114.337 115.700 0.022 0.000 3.078 24 S HA 0.284 4.753 4.470 -0.000 0.000 0.248 24 S C -0.528 174.159 174.600 0.145 0.000 0.857 24 S CA -0.793 57.464 58.200 0.095 0.000 1.139 24 S CB -0.782 62.557 63.200 0.231 0.000 1.186 24 S HN 0.367 nan 8.310 nan 0.000 0.567 25 Y N 3.343 123.636 120.300 -0.012 0.000 2.346 25 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 25 Y C 1.262 177.162 175.900 0.001 0.000 1.178 25 Y CA 1.303 59.389 58.100 -0.024 0.000 1.331 25 Y CB 0.244 38.635 38.460 -0.115 0.000 1.253 25 Y HN 0.685 nan 8.280 nan 0.000 0.529 26 G N 3.076 111.949 108.800 0.122 0.000 2.582 26 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.300 26 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.300 26 G C 0.765 175.667 174.900 0.003 0.000 1.300 26 G CA 0.179 45.262 45.100 -0.028 0.000 0.959 26 G HN 0.915 nan 8.290 nan 0.000 0.548 27 c N -1.415 117.150 118.600 -0.060 0.000 2.780 27 c HA 0.452 5.022 4.570 -0.000 0.000 0.267 27 c C 1.804 175.755 174.090 -0.232 0.000 1.266 27 c CA 1.010 57.264 56.329 -0.125 0.000 1.709 27 c CB -0.973 41.381 42.510 -0.259 0.000 1.975 27 c HN 0.495 nan 8.230 nan 0.000 0.582 28 Y N -1.235 119.133 120.300 0.115 0.000 2.432 28 Y HA 0.241 4.791 4.550 -0.000 0.000 0.252 28 Y C 1.206 177.160 175.900 0.091 0.000 1.097 28 Y CA -0.353 57.828 58.100 0.136 0.000 1.250 28 Y CB 0.090 38.667 38.460 0.195 0.000 1.245 28 Y HN 0.128 nan 8.280 nan 0.000 0.522 29 c N 1.723 120.437 118.600 0.190 0.000 2.464 29 c HA 0.657 5.227 4.570 -0.000 0.000 0.370 29 c C 1.383 175.394 174.090 -0.133 0.000 1.267 29 c CA 0.371 56.758 56.329 0.097 0.000 1.781 29 c CB -0.492 42.105 42.510 0.145 0.000 2.431 29 c HN 0.908 nan 8.230 nan 0.000 0.556 30 G N 3.398 112.040 108.800 -0.264 0.000 3.110 30 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.238 30 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.238 30 G C 0.370 174.820 174.900 -0.750 0.000 1.647 30 G CA 0.238 44.855 45.100 -0.806 0.000 1.146 30 G HN 0.591 nan 8.290 nan 0.000 0.545 31 W N 0.725 122.090 121.300 0.109 0.000 2.264 31 W HA 0.332 4.992 4.660 -0.000 0.000 0.315 31 W C 2.310 178.890 176.519 0.103 0.000 1.125 31 W CA 2.341 59.740 57.345 0.090 0.000 1.193 31 W CB -0.871 28.621 29.460 0.054 0.000 1.205 31 W HN 1.796 nan 8.180 nan 0.000 0.455 32 G N -1.554 107.409 108.800 0.272 0.000 1.676 32 G HA2 0.063 4.023 3.960 -0.000 0.000 0.199 32 G HA3 0.063 4.023 3.960 -0.000 0.000 0.199 32 G C 1.002 175.923 174.900 0.035 0.000 1.990 32 G CA 0.434 45.639 45.100 0.175 0.000 1.393 32 G HN 1.078 nan 8.290 nan 0.000 0.449 33 G N 2.107 111.005 108.800 0.163 0.000 2.669 33 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.365 33 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.365 33 G C 0.740 175.692 174.900 0.086 0.000 1.119 33 G CA 2.887 48.067 45.100 0.134 0.000 0.908 33 G HN 1.724 nan 8.290 nan 0.000 0.615 34 K N 0.942 121.325 120.400 -0.028 0.000 2.107 34 K HA 0.632 4.952 4.320 -0.000 0.000 0.251 34 K C 0.403 176.882 176.600 -0.202 0.000 1.012 34 K CA -0.180 56.085 56.287 -0.037 0.000 0.920 34 K CB 1.150 33.657 32.500 0.012 0.000 1.033 34 K HN 2.176 nan 8.250 nan 0.000 0.478 35 G N -0.218 108.591 108.800 0.015 0.000 2.423 35 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.684 35 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.684 35 G C -1.246 173.764 174.900 0.183 0.000 1.309 35 G CA -0.981 44.147 45.100 0.048 0.000 0.950 35 G HN 0.540 nan 8.290 nan 0.000 0.587 36 T N 3.105 117.709 114.554 0.082 0.000 2.788 36 T HA 0.595 4.945 4.350 -0.000 0.000 0.296 36 T C -2.300 172.402 174.700 0.004 0.000 1.009 36 T CA -0.669 61.438 62.100 0.011 0.000 0.949 36 T CB 1.578 70.434 68.868 -0.020 0.000 0.946 36 T HN 0.484 nan 8.240 nan 0.000 0.453 37 P HA -0.007 nan 4.420 nan 0.000 0.257 37 P C 0.934 178.156 177.300 -0.130 0.000 1.162 37 P CA -0.067 63.029 63.100 -0.005 0.000 0.762 37 P CB 0.564 32.204 31.700 -0.100 0.000 0.753 38 K N 2.186 122.434 120.400 -0.253 0.000 2.152 38 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 38 K C 0.740 177.098 176.600 -0.404 0.000 1.048 38 K CA 1.730 57.724 56.287 -0.489 0.000 0.933 38 K CB -0.446 31.415 32.500 -1.064 0.000 0.721 38 K HN 0.747 nan 8.250 nan 0.000 0.447 39 D N -4.689 115.562 120.400 -0.248 0.000 2.893 39 D HA 0.197 4.836 4.640 -0.000 0.000 0.346 39 D C 0.595 176.865 176.300 -0.051 0.000 1.402 39 D CA 0.092 54.010 54.000 -0.136 0.000 0.815 39 D CB -0.212 40.504 40.800 -0.140 0.000 1.403 39 D HN -0.132 nan 8.370 nan 0.000 0.484 40 A N -0.045 122.770 122.820 -0.008 0.000 1.870 40 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 40 A C 2.020 179.632 177.584 0.047 0.000 1.224 40 A CA 3.748 55.800 52.037 0.025 0.000 0.650 40 A CB -1.892 17.137 19.000 0.047 0.000 0.836 40 A HN 0.673 nan 8.150 nan 0.000 0.454 41 T N -0.383 114.199 114.554 0.047 0.000 2.607 41 T HA -0.196 4.153 4.350 -0.000 0.000 0.267 41 T C 1.747 176.477 174.700 0.050 0.000 1.049 41 T CA 1.699 63.832 62.100 0.055 0.000 1.162 41 T CB -0.586 68.163 68.868 -0.198 0.000 0.863 41 T HN 0.587 nan 8.240 nan 0.000 0.424 42 D N 0.817 121.207 120.400 -0.016 0.000 2.158 42 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 42 D C 2.343 178.722 176.300 0.131 0.000 0.995 42 D CA 1.052 55.105 54.000 0.088 0.000 0.846 42 D CB -0.162 40.678 40.800 0.067 0.000 0.941 42 D HN 0.289 nan 8.370 nan 0.000 0.456 43 R N -0.379 120.163 120.500 0.070 0.000 2.083 43 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 43 R C 2.674 179.047 176.300 0.122 0.000 1.137 43 R CA 1.483 57.629 56.100 0.076 0.000 0.951 43 R CB -0.747 29.568 30.300 0.025 0.000 0.851 43 R HN 0.324 nan 8.270 nan 0.000 0.434 44 c N 0.109 118.765 118.600 0.093 0.000 2.367 44 c HA -0.232 4.337 4.570 -0.000 0.000 0.276 44 c C 2.979 177.098 174.090 0.050 0.000 1.195 44 c CA 0.531 56.874 56.329 0.022 0.000 1.756 44 c CB -1.199 41.281 42.510 -0.051 0.000 2.046 44 c HN 0.629 nan 8.230 nan 0.000 0.453 45 c N 0.181 118.884 118.600 0.173 0.000 2.391 45 c HA -0.196 4.374 4.570 -0.000 0.000 0.276 45 c C 2.424 176.595 174.090 0.136 0.000 1.217 45 c CA 1.444 57.891 56.329 0.197 0.000 1.766 45 c CB -1.809 40.869 42.510 0.280 0.000 2.046 45 c HN 0.676 nan 8.230 nan 0.000 0.475 46 F N 2.085 122.000 119.950 -0.058 0.000 2.069 46 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 46 F C 2.227 177.912 175.800 -0.193 0.000 1.113 46 F CA 2.095 59.912 58.000 -0.305 0.000 1.214 46 F CB -0.727 37.975 39.000 -0.497 0.000 0.978 46 F HN 0.091 nan 8.300 nan 0.000 0.474 47 V N 0.692 120.460 119.914 -0.243 0.000 2.295 47 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 47 V C 2.645 178.561 176.094 -0.296 0.000 1.049 47 V CA 2.347 64.456 62.300 -0.320 0.000 1.024 47 V CB -1.356 30.384 31.823 -0.137 0.000 0.648 47 V HN 0.548 nan 8.190 nan 0.000 0.447 48 H N 0.409 119.295 119.070 -0.307 0.000 2.352 48 H HA -0.211 4.345 4.556 -0.001 0.000 0.299 48 H C 2.133 177.179 175.328 -0.469 0.000 1.097 48 H CA 2.196 58.006 56.048 -0.396 0.000 1.311 48 H CB -0.067 29.447 29.762 -0.413 0.000 1.377 48 H HN 0.411 nan 8.280 nan 0.000 0.504 49 D N 0.010 120.240 120.400 -0.282 0.000 2.097 49 D HA -0.133 4.506 4.640 -0.000 0.000 0.195 49 D C 2.616 178.750 176.300 -0.276 0.000 0.989 49 D CA 1.198 55.052 54.000 -0.243 0.000 0.827 49 D CB -0.718 40.029 40.800 -0.088 0.000 0.966 49 D HN 0.360 nan 8.370 nan 0.000 0.456 50 c N 0.119 118.473 118.600 -0.410 0.000 2.432 50 c HA -0.163 4.407 4.570 -0.000 0.000 0.277 50 c C 3.046 176.990 174.090 -0.242 0.000 1.249 50 c CA 0.284 56.395 56.329 -0.365 0.000 1.725 50 c CB -1.042 41.162 42.510 -0.511 0.000 2.028 50 c HN 0.489 nan 8.230 nan 0.000 0.477 51 c N -0.203 118.231 118.600 -0.277 0.000 2.391 51 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 51 c C 2.592 176.626 174.090 -0.093 0.000 1.217 51 c CA 1.165 57.367 56.329 -0.212 0.000 1.766 51 c CB -1.511 40.824 42.510 -0.291 0.000 2.046 51 c HN 0.669 nan 8.230 nan 0.000 0.475 52 Y N 0.832 120.911 120.300 -0.369 0.000 2.314 52 Y HA 0.110 4.660 4.550 -0.001 0.000 0.293 52 Y C 2.614 178.408 175.900 -0.176 0.000 1.129 52 Y CA 1.138 59.066 58.100 -0.286 0.000 1.201 52 Y CB -1.368 36.923 38.460 -0.282 0.000 0.999 52 Y HN 0.397 nan 8.280 nan 0.000 0.541 53 G N -0.167 108.634 108.800 0.001 0.000 2.432 53 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.219 53 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.219 53 G C 1.639 176.511 174.900 -0.047 0.000 1.135 53 G CA 0.810 45.894 45.100 -0.027 0.000 0.767 53 G HN 0.273 nan 8.290 nan 0.000 0.550 54 N N 0.137 118.796 118.700 -0.068 0.000 2.453 54 N HA 0.007 4.747 4.740 -0.000 0.000 0.183 54 N C 0.622 176.091 175.510 -0.068 0.000 1.041 54 N CA 0.424 53.433 53.050 -0.070 0.000 0.900 54 N CB -0.071 38.366 38.487 -0.082 0.000 0.961 54 N HN 0.264 nan 8.380 nan 0.000 0.443 55 L N 1.598 122.773 121.223 -0.079 0.000 2.371 55 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 55 L C -2.220 174.602 176.870 -0.080 0.000 1.054 55 L CA -1.745 53.040 54.840 -0.091 0.000 0.924 55 L CB 1.310 43.289 42.059 -0.134 0.000 1.295 55 L HN -0.211 nan 8.230 nan 0.000 0.441 68 P HA -0.261 nan 4.420 nan 0.000 0.222 68 P C 1.109 178.313 177.300 -0.160 0.000 1.157 68 P CA 1.545 64.374 63.100 -0.451 0.000 0.905 68 P CB 0.412 31.374 31.700 -1.230 0.000 0.792 69 K N -0.712 119.669 120.400 -0.032 0.000 2.442 69 K HA -0.031 4.289 4.320 -0.000 0.000 0.198 69 K C 2.093 178.734 176.600 0.069 0.000 1.042 69 K CA 1.413 57.756 56.287 0.094 0.000 0.958 69 K CB -0.049 32.526 32.500 0.126 0.000 0.766 69 K HN 0.287 nan 8.250 nan 0.000 0.474 70 S N -0.883 114.834 115.700 0.029 0.000 2.882 70 S HA -0.006 4.464 4.470 -0.000 0.000 0.258 70 S C 0.178 174.788 174.600 0.016 0.000 1.081 70 S CA -0.394 57.822 58.200 0.027 0.000 0.886 70 S CB 0.170 63.385 63.200 0.024 0.000 0.855 70 S HN 0.023 nan 8.310 nan 0.000 0.467 71 D N 2.947 123.354 120.400 0.011 0.000 2.502 71 D HA 0.125 4.764 4.640 -0.000 0.000 0.249 71 D C -0.117 176.211 176.300 0.046 0.000 1.188 71 D CA 0.525 54.541 54.000 0.026 0.000 0.890 71 D CB 0.371 41.183 40.800 0.020 0.000 1.140 71 D HN 0.380 nan 8.370 nan 0.000 0.505 72 R N 2.804 123.316 120.500 0.021 0.000 2.357 72 R HA 0.324 4.663 4.340 -0.000 0.000 0.296 72 R C -0.419 175.915 176.300 0.057 0.000 1.052 72 R CA -0.557 55.526 56.100 -0.029 0.000 0.988 72 R CB 0.898 31.174 30.300 -0.039 0.000 1.025 72 R HN 0.439 nan 8.270 nan 0.000 0.469 73 Y N -0.894 119.445 120.300 0.064 0.000 2.605 73 Y HA 0.545 5.094 4.550 -0.000 0.000 0.343 73 Y C -1.094 174.872 175.900 0.110 0.000 1.036 73 Y CA -1.561 56.581 58.100 0.070 0.000 1.065 73 Y CB 1.117 39.614 38.460 0.061 0.000 1.288 73 Y HN 0.150 nan 8.280 nan 0.000 0.481 74 K N 1.940 122.566 120.400 0.378 0.000 2.138 74 K HA 0.437 4.757 4.320 -0.000 0.000 0.263 74 K C -1.718 175.114 176.600 0.386 0.000 0.965 74 K CA -0.692 55.747 56.287 0.253 0.000 0.868 74 K CB 2.132 34.699 32.500 0.111 0.000 1.083 74 K HN 0.953 nan 8.250 nan 0.000 0.443 75 Y N -0.862 119.551 120.300 0.189 0.000 2.519 75 Y HA 0.468 5.018 4.550 -0.001 0.000 0.336 75 Y C -1.436 174.519 175.900 0.093 0.000 1.089 75 Y CA -1.304 56.887 58.100 0.153 0.000 1.025 75 Y CB 1.370 39.972 38.460 0.236 0.000 1.318 75 Y HN 0.566 nan 8.280 nan 0.000 0.452 76 K N 2.278 122.692 120.400 0.023 0.000 2.375 76 K HA 0.644 4.964 4.320 -0.000 0.000 0.249 76 K C -0.012 176.637 176.600 0.083 0.000 0.942 76 K CA -1.145 55.096 56.287 -0.076 0.000 0.806 76 K CB 2.500 34.962 32.500 -0.062 0.000 1.227 76 K HN 0.573 nan 8.250 nan 0.000 0.430 77 R N 1.266 121.796 120.500 0.051 0.000 2.075 77 R HA 0.029 4.368 4.340 -0.000 0.000 0.232 77 R C -0.338 176.001 176.300 0.065 0.000 1.126 77 R CA 1.047 57.206 56.100 0.099 0.000 0.963 77 R CB -0.819 29.527 30.300 0.077 0.000 0.858 77 R HN 0.605 nan 8.270 nan 0.000 0.435 78 V N 2.664 122.599 119.914 0.036 0.000 4.760 78 V HA -0.299 3.821 4.120 -0.000 0.000 0.419 78 V C -0.078 176.032 176.094 0.026 0.000 0.686 78 V CA 1.066 63.382 62.300 0.027 0.000 1.642 78 V CB -1.487 30.353 31.823 0.028 0.000 1.965 78 V HN 0.760 nan 8.190 nan 0.000 0.481 79 N N 1.894 120.605 118.700 0.019 0.000 2.577 79 N HA -0.261 4.478 4.740 -0.000 0.000 0.244 79 N C 1.240 176.761 175.510 0.018 0.000 1.205 79 N CA 2.500 55.560 53.050 0.016 0.000 0.740 79 N CB -0.748 37.745 38.487 0.011 0.000 1.123 79 N HN 1.676 nan 8.380 nan 0.000 0.562 80 G N -3.639 105.177 108.800 0.025 0.000 2.797 80 G HA2 0.151 4.111 3.960 -0.000 0.000 0.195 80 G HA3 0.151 4.111 3.960 -0.000 0.000 0.195 80 G C -0.029 174.887 174.900 0.027 0.000 1.026 80 G CA 0.122 45.236 45.100 0.024 0.000 0.759 80 G HN 0.785 nan 8.290 nan 0.000 0.475 81 A N 0.285 123.122 122.820 0.029 0.000 2.320 81 A HA 0.851 5.170 4.320 -0.000 0.000 0.334 81 A C -0.084 177.530 177.584 0.050 0.000 1.147 81 A CA -0.592 51.461 52.037 0.027 0.000 0.820 81 A CB 0.818 19.828 19.000 0.016 0.000 1.218 81 A HN 0.577 nan 8.150 nan 0.000 0.482 82 I N 1.170 121.770 120.570 0.050 0.000 2.428 82 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 82 I C -0.683 175.482 176.117 0.080 0.000 1.019 82 I CA -0.354 61.001 61.300 0.092 0.000 1.351 82 I CB 1.511 39.537 38.000 0.043 0.000 1.412 82 I HN 0.241 nan 8.210 nan 0.000 0.513 83 V N 5.581 125.573 119.914 0.132 0.000 2.443 83 V HA 0.240 4.359 4.120 -0.000 0.000 0.293 83 V C -0.380 175.790 176.094 0.128 0.000 1.021 83 V CA -0.655 61.700 62.300 0.092 0.000 0.848 83 V CB 1.503 33.367 31.823 0.069 0.000 0.998 83 V HN 0.821 nan 8.190 nan 0.000 0.424 84 c N 4.778 123.417 118.600 0.065 0.000 2.435 84 c HA 0.462 5.032 4.570 -0.000 0.000 0.375 84 c C 0.727 174.846 174.090 0.048 0.000 1.281 84 c CA -0.698 55.665 56.329 0.056 0.000 1.963 84 c CB -0.515 41.959 42.510 -0.061 0.000 2.490 84 c HN 0.831 nan 8.230 nan 0.000 0.557 85 E N 1.350 121.596 120.200 0.077 0.000 2.250 85 E HA 0.282 4.632 4.350 -0.000 0.000 0.265 85 E C -0.233 176.387 176.600 0.034 0.000 1.033 85 E CA -0.742 55.688 56.400 0.050 0.000 0.888 85 E CB 1.306 31.039 29.700 0.055 0.000 1.151 85 E HN 0.569 nan 8.360 nan 0.000 0.412 89 T N -1.198 113.361 114.554 0.008 0.000 2.868 89 T HA 0.439 4.788 4.350 -0.000 0.000 0.292 89 T C 1.962 176.650 174.700 -0.020 0.000 1.028 89 T CA 1.051 63.148 62.100 -0.005 0.000 1.059 89 T CB 1.423 70.289 68.868 -0.003 0.000 0.991 89 T HN 1.783 nan 8.240 nan 0.000 0.531 90 S N 0.775 116.458 115.700 -0.028 0.000 2.368 90 S HA -0.223 4.246 4.470 -0.000 0.000 0.226 90 S C 2.154 176.719 174.600 -0.057 0.000 1.044 90 S CA 1.653 59.828 58.200 -0.041 0.000 1.062 90 S CB -1.430 61.747 63.200 -0.038 0.000 0.931 90 S HN 0.838 nan 8.310 nan 0.000 0.440 91 c N 2.004 120.573 118.600 -0.053 0.000 2.393 91 c HA -0.088 4.482 4.570 -0.000 0.000 0.276 91 c C 2.862 176.904 174.090 -0.081 0.000 1.215 91 c CA 1.384 57.670 56.329 -0.071 0.000 1.743 91 c CB -1.649 40.826 42.510 -0.057 0.000 2.044 91 c HN 0.738 nan 8.230 nan 0.000 0.464 92 E N 0.518 120.692 120.200 -0.043 0.000 2.085 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 92 E C 1.830 178.351 176.600 -0.132 0.000 0.994 92 E CA 1.159 57.543 56.400 -0.026 0.000 0.801 92 E CB -0.281 29.453 29.700 0.057 0.000 0.743 92 E HN 0.645 nan 8.360 nan 0.000 0.453 93 N N 0.930 119.565 118.700 -0.108 0.000 2.142 93 N HA -0.087 4.652 4.740 -0.000 0.000 0.186 93 N C 1.775 177.180 175.510 -0.175 0.000 1.023 93 N CA 0.826 53.791 53.050 -0.141 0.000 0.852 93 N CB -0.226 38.210 38.487 -0.085 0.000 0.998 93 N HN 0.093 nan 8.380 nan 0.000 0.424 94 R N 0.834 121.248 120.500 -0.143 0.000 2.122 94 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 94 R C 2.192 178.376 176.300 -0.194 0.000 1.129 94 R CA 1.225 57.237 56.100 -0.147 0.000 0.925 94 R CB -0.472 29.753 30.300 -0.125 0.000 0.850 94 R HN 0.139 nan 8.270 nan 0.000 0.431 95 I N 0.655 121.090 120.570 -0.225 0.000 2.118 95 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 95 I C 2.700 178.615 176.117 -0.337 0.000 1.070 95 I CA 1.300 62.443 61.300 -0.261 0.000 1.327 95 I CB -1.314 36.551 38.000 -0.225 0.000 1.034 95 I HN 0.444 nan 8.210 nan 0.000 0.405 96 c N 1.292 119.515 118.600 -0.627 0.000 2.398 96 c HA -0.192 4.378 4.570 -0.000 0.000 0.276 96 c C 2.792 176.648 174.090 -0.390 0.000 1.222 96 c CA 1.116 56.923 56.329 -0.869 0.000 1.746 96 c CB -0.904 41.034 42.510 -0.953 0.000 2.039 96 c HN 0.468 nan 8.230 nan 0.000 0.470 97 E N -0.020 120.016 120.200 -0.273 0.000 2.085 97 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 97 E C 2.330 178.836 176.600 -0.156 0.000 0.994 97 E CA 1.611 57.904 56.400 -0.179 0.000 0.801 97 E CB -0.952 28.663 29.700 -0.143 0.000 0.743 97 E HN 0.776 nan 8.360 nan 0.000 0.453 98 c N 1.557 120.063 118.600 -0.157 0.000 2.388 98 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 98 c C 2.305 176.341 174.090 -0.090 0.000 1.210 98 c CA 1.045 57.287 56.329 -0.144 0.000 1.743 98 c CB -0.919 41.513 42.510 -0.131 0.000 2.047 98 c HN 0.455 nan 8.230 nan 0.000 0.458 99 D N 0.392 120.739 120.400 -0.088 0.000 2.092 99 D HA -0.164 4.475 4.640 -0.000 0.000 0.193 99 D C 2.082 178.368 176.300 -0.023 0.000 0.994 99 D CA 1.281 55.190 54.000 -0.152 0.000 0.828 99 D CB -0.677 40.065 40.800 -0.097 0.000 0.963 99 D HN 0.558 nan 8.370 nan 0.000 0.450 100 K N 0.978 121.330 120.400 -0.079 0.000 2.059 100 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 100 K C 2.046 178.587 176.600 -0.100 0.000 1.050 100 K CA 1.748 57.980 56.287 -0.092 0.000 0.927 100 K CB -0.150 32.282 32.500 -0.114 0.000 0.714 100 K HN 0.055 nan 8.250 nan 0.000 0.447 101 A N 1.020 123.773 122.820 -0.112 0.000 1.851 101 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 101 A C 2.412 179.876 177.584 -0.200 0.000 1.195 101 A CA 2.372 54.330 52.037 -0.131 0.000 0.622 101 A CB -1.150 17.776 19.000 -0.123 0.000 0.831 101 A HN 0.557 nan 8.150 nan 0.000 0.444 102 A N -0.279 122.397 122.820 -0.239 0.000 1.883 102 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 102 A C 2.558 179.620 177.584 -0.870 0.000 1.186 102 A CA 2.636 54.360 52.037 -0.523 0.000 0.624 102 A CB -1.221 17.524 19.000 -0.425 0.000 0.822 102 A HN 1.225 nan 8.150 nan 0.000 0.444 103 A N -0.067 122.494 122.820 -0.432 0.000 1.865 103 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 103 A C 2.074 179.521 177.584 -0.228 0.000 1.191 103 A CA 1.786 53.655 52.037 -0.280 0.000 0.623 103 A CB -0.569 18.389 19.000 -0.071 0.000 0.826 103 A HN 0.422 nan 8.150 nan 0.000 0.444 104 I N -0.438 120.023 120.570 -0.181 0.000 2.127 104 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 104 I C 2.760 178.796 176.117 -0.136 0.000 1.075 104 I CA 1.348 62.577 61.300 -0.117 0.000 1.334 104 I CB -1.574 36.369 38.000 -0.094 0.000 1.040 104 I HN 0.543 nan 8.210 nan 0.000 0.405 105 c N 0.822 119.283 118.600 -0.231 0.000 2.403 105 c HA -0.233 4.336 4.570 -0.000 0.000 0.282 105 c C 2.823 176.855 174.090 -0.097 0.000 1.297 105 c CA 0.626 56.835 56.329 -0.201 0.000 1.785 105 c CB -1.317 41.021 42.510 -0.286 0.000 1.963 105 c HN 0.354 nan 8.230 nan 0.000 0.507 106 F N 1.203 121.093 119.950 -0.100 0.000 2.118 106 F HA 0.118 4.645 4.527 -0.000 0.000 0.293 106 F C 2.467 178.232 175.800 -0.059 0.000 1.102 106 F CA 1.555 59.490 58.000 -0.108 0.000 1.247 106 F CB -1.507 37.286 39.000 -0.344 0.000 1.017 106 F HN 0.113 nan 8.300 nan 0.000 0.475 107 R N 0.933 121.502 120.500 0.115 0.000 2.113 107 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 107 R C 2.014 178.343 176.300 0.049 0.000 1.142 107 R CA 1.959 58.091 56.100 0.053 0.000 0.953 107 R CB -0.984 29.324 30.300 0.014 0.000 0.860 107 R HN 0.363 nan 8.270 nan 0.000 0.438 108 Q N -0.474 119.347 119.800 0.034 0.000 2.133 108 Q HA -0.134 4.206 4.340 -0.000 0.000 0.208 108 Q C 0.533 176.565 176.000 0.054 0.000 0.991 108 Q CA 1.694 57.515 55.803 0.029 0.000 0.867 108 Q CB -0.074 28.669 28.738 0.008 0.000 0.911 108 Q HN 0.484 nan 8.270 nan 0.000 0.417 109 N N -0.048 118.706 118.700 0.090 0.000 2.389 109 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 109 N C 0.823 176.415 175.510 0.137 0.000 1.191 109 N CA -0.002 53.114 53.050 0.110 0.000 0.885 109 N CB 0.579 39.140 38.487 0.123 0.000 1.162 109 N HN 0.222 nan 8.380 nan 0.000 0.512 110 L N 0.352 121.638 121.223 0.105 0.000 2.127 110 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 110 L C 1.839 178.787 176.870 0.131 0.000 1.089 110 L CA 0.967 55.861 54.840 0.090 0.000 0.757 110 L CB -0.128 41.946 42.059 0.024 0.000 0.899 110 L HN 0.189 nan 8.230 nan 0.000 0.434 111 N N -0.659 118.104 118.700 0.105 0.000 2.453 111 N HA -0.128 4.611 4.740 -0.000 0.000 0.183 111 N C 1.679 177.264 175.510 0.125 0.000 1.041 111 N CA 1.751 54.863 53.050 0.102 0.000 0.900 111 N CB -0.015 38.514 38.487 0.070 0.000 0.961 111 N HN 0.434 nan 8.380 nan 0.000 0.443 112 T N -3.311 111.331 114.554 0.147 0.000 3.069 112 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 112 T C 0.434 175.260 174.700 0.209 0.000 1.053 112 T CA -0.557 61.631 62.100 0.147 0.000 0.964 112 T CB -0.416 68.520 68.868 0.113 0.000 1.005 112 T HN 0.071 nan 8.240 nan 0.000 0.532 113 Y N 3.357 123.722 120.300 0.108 0.000 2.497 113 Y HA 0.420 4.970 4.550 -0.001 0.000 0.334 113 Y C 0.190 176.188 175.900 0.162 0.000 1.199 113 Y CA 0.180 58.370 58.100 0.150 0.000 1.425 113 Y CB 0.570 39.072 38.460 0.070 0.000 1.291 113 Y HN 0.371 nan 8.280 nan 0.000 0.562 114 S N 4.262 119.845 115.700 -0.195 0.000 2.546 114 S HA 0.350 4.820 4.470 -0.000 0.000 0.272 114 S C -0.642 173.744 174.600 -0.357 0.000 1.140 114 S CA -1.103 57.011 58.200 -0.143 0.000 0.920 114 S CB 1.718 64.916 63.200 -0.003 0.000 1.083 114 S HN 0.768 nan 8.310 nan 0.000 0.476 115 K N 1.715 121.974 120.400 -0.235 0.000 2.555 115 K HA -0.005 4.315 4.320 -0.000 0.000 0.193 115 K C 1.576 178.022 176.600 -0.257 0.000 1.032 115 K CA 0.815 56.959 56.287 -0.239 0.000 1.004 115 K CB -0.294 32.146 32.500 -0.100 0.000 0.804 115 K HN 0.770 nan 8.250 nan 0.000 0.496 116 K N -0.527 119.688 120.400 -0.308 0.000 2.305 116 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 116 K C 0.816 177.155 176.600 -0.435 0.000 1.047 116 K CA 1.001 57.066 56.287 -0.371 0.000 0.976 116 K CB 0.041 32.261 32.500 -0.467 0.000 0.765 116 K HN 0.031 nan 8.250 nan 0.000 0.474 117 Y N 0.441 120.515 120.300 -0.376 0.000 2.458 117 Y HA 0.318 4.868 4.550 -0.000 0.000 0.256 117 Y C 1.815 177.155 175.900 -0.933 0.000 1.159 117 Y CA -0.488 57.270 58.100 -0.570 0.000 1.261 117 Y CB 0.082 38.080 38.460 -0.769 0.000 1.119 117 Y HN 0.026 nan 8.280 nan 0.000 0.524 118 M N -0.590 118.663 119.600 -0.578 0.000 2.065 118 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 118 M C 0.996 177.165 176.300 -0.218 0.000 1.071 118 M CA 1.995 57.028 55.300 -0.445 0.000 1.109 118 M CB -0.169 32.292 32.600 -0.232 0.000 1.313 118 M HN 0.193 nan 8.290 nan 0.000 0.408 119 L N -0.550 120.598 121.223 -0.125 0.000 2.791 119 L HA 0.100 4.440 4.340 -0.000 0.000 0.239 119 L C -0.314 176.550 176.870 -0.010 0.000 1.203 119 L CA -0.490 54.328 54.840 -0.035 0.000 1.002 119 L CB -0.703 41.342 42.059 -0.024 0.000 1.295 119 L HN 0.250 nan 8.230 nan 0.000 0.504 120 Y N 4.676 124.891 120.300 -0.142 0.000 2.861 120 Y HA -0.119 4.431 4.550 -0.000 0.000 0.375 120 Y C -1.459 174.361 175.900 -0.133 0.000 1.293 120 Y CA -1.137 56.894 58.100 -0.115 0.000 1.651 120 Y CB 0.106 38.541 38.460 -0.042 0.000 1.156 120 Y HN 0.138 nan 8.280 nan 0.000 0.533 121 P HA 0.028 nan 4.420 nan 0.000 0.275 121 P C -0.597 176.359 177.300 -0.573 0.000 1.228 121 P CA -0.334 62.409 63.100 -0.595 0.000 0.786 121 P CB 0.990 32.048 31.700 -1.070 0.000 0.927 125 L N 1.072 122.359 121.223 0.107 0.000 3.632 125 L HA -0.128 4.212 4.340 -0.000 0.000 0.412 125 L C -1.427 175.561 176.870 0.197 0.000 0.936 125 L CA 0.009 54.922 54.840 0.120 0.000 1.530 125 L CB -1.281 40.806 42.059 0.046 0.000 1.787 125 L HN 0.959 nan 8.230 nan 0.000 0.480 126 c N 2.359 121.036 118.600 0.129 0.000 2.521 126 c HA 0.436 5.006 4.570 -0.000 0.000 0.291 126 c C 0.440 174.565 174.090 0.059 0.000 1.074 126 c CA -1.026 55.355 56.329 0.086 0.000 1.495 126 c CB 0.829 43.356 42.510 0.028 0.000 1.862 126 c HN 0.109 nan 8.230 nan 0.000 0.418 127 K N 1.521 121.958 120.400 0.062 0.000 2.098 127 K HA 0.792 5.111 4.320 -0.000 0.000 0.261 127 K C 0.263 176.893 176.600 0.051 0.000 0.987 127 K CA -0.095 56.225 56.287 0.055 0.000 0.916 127 K CB 1.133 33.664 32.500 0.053 0.000 1.039 127 K HN 1.042 nan 8.250 nan 0.000 0.455 128 G N 1.095 109.927 108.800 0.053 0.000 2.906 128 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 128 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 128 G C -1.156 173.794 174.900 0.084 0.000 1.170 128 G CA -0.833 44.303 45.100 0.059 0.000 0.775 128 G HN 0.509 nan 8.290 nan 0.000 0.630 129 E N 1.433 121.681 120.200 0.080 0.000 2.597 129 E HA 0.454 4.803 4.350 -0.000 0.000 0.235 129 E C 0.786 177.453 176.600 0.112 0.000 1.155 129 E CA -0.549 55.914 56.400 0.105 0.000 1.199 129 E CB 0.032 29.782 29.700 0.084 0.000 1.409 129 E HN 0.540 nan 8.360 nan 0.000 0.453 130 L N 3.054 124.359 121.223 0.137 0.000 2.477 130 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 130 L C 0.588 177.571 176.870 0.189 0.000 1.157 130 L CA 0.388 55.284 54.840 0.094 0.000 0.889 130 L CB 0.400 42.431 42.059 -0.047 0.000 1.158 130 L HN 0.309 nan 8.230 nan 0.000 0.473 133 c N 0.000 118.692 118.600 0.153 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.371 56.329 0.070 0.000 1.963 133 c CB 0.000 42.432 42.510 -0.129 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568